Hirshfeld Surface Analysis and Interactions Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes

Abstract

Hirshfeld surface analysis, a suitable tool for investigating intermolecular interactions, has been widely used in crystallography in recent years. A breakdown of related fingerprint graphics is presented as a color chart, allowing a quantitative analysis of intermolecular interaction types. In this study, the intermolecular interactions of diaqua-bis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )cobalt(II) (I), diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )copper(II) (II), diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )nickel(II) (III), triaqua(4-cyanobenzoato-κ 2 O,O')(nicotinamide-κN)zinc(II) 4cyanobenzoate (IV), diaquabis(4-cyanobenzoato-κO)bis(N,N'-diethylnicotinamide-κN)cadmium(II) (V), diaquabis(4-cyanobenzoato-κO)bis(N,N'-diethylnicotinamide-κN)zinc(II) (VI) and catena-poly [[aquabis(4cyanobenzoato-κO)copper(II)]-μ-N,N'-diethylnicotinamide-κ 2 N 1 :O] (VII) complexes, crystal structures were previously determined and investigated by using Hirshfeld surface analysis via CrystalExplorer Program Version 17.5. In addition, the intermolecular interaction energies of the complexes were calculated using CE-HF/3-21G and CE-B3LYP/6-31G (d,p) energy models that involved in CrystalExplorer (CE) software. Related to the obtained Hirshfeld surface analysis results,